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PUBCHEM-ZINC02548442

 MMsINC code: MMs02899246
Type: Neutral
Formula: C18H28N4O
SMILES:   O(C(C)C)CCCNc1nc(nc2c1cccc2)CCN(C)C
InChI:   InChI=1/C18H28N4O/c1-14(2)23-13-7-11-19-18-15-8-5-6-9-16(15)20-17(21-18)10-12-22(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.00571  SlogP: 2.96087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453957  Sterimol/B1: 2.21086  Sterimol/B2: 4.36305  Sterimol/B3: 5.01816
  Sterimol/B4: 8.94158  Sterimol/L: 16.4491 
 
 Surface and Volume Properties
  Accessible surface: 666.487  Positive charged surface: 512.459  Negative charged surface: 147.54  Volume: 336.75
  Hydrophobic surface: 568.22  Hydrophilic surface: 98.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02899247
PUBCHEM-ZINC02548442